3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
5.9351 -2.1675 0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6300 -0.5367 -0.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3276 2.0642 0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3573 -1.8999 -0.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0453 -0.1487 -0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6050 0.3125 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4155 -0.9237 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3833 0.0075 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7385 0.7538 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0819 -0.5816 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0709 1.3322 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7274 1.7052 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3385 -1.9150 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4568 -0.0321 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3453 1.1650 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2150 0.1969 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2328 -1.1672 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0276 1.2150 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6227 -1.0518 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4174 1.3304 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2809 0.3371 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1127 0.8709 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5608 -0.7027 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9664 -0.1639 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3603 -1.3485 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8364 2.0626 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4612 2.7452 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6837 -2.5412 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8893 -2.1960 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1821 2.2311 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7803 -2.1440 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4814 2.1373 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1732 -1.9731 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8668 2.3095 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7019 -1.0965 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3919 -0.7283 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9593 1.2563 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1260 0.2847 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6848 -0.9760 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1267 0.5900 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 22 2 0 0 0 0
4 23 2 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
5 35 1 0 0 0 0
6 16 1 0 0 0 0
6 23 1 0 0 0 0
6 37 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 21 2 3 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
23 24 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
4.2 InChl
InChI=1S/C18H16N2O4/c1-12(21)19-14-4-6-15(7-5-14)20-18(22)9-3-13-2-8-16-17(10-13)24-11-23-16/h2-10H,11H2,1H3,(H,19,21)(H,20,22)
4.3 InChlKey
SSHNKEATVIAUHV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)C=CC2=CC3=C(C=C2)OCO3
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
